“化学反应与机制”系列学术报告
报告题目：Recent Theoretical Progresses in Heterogeneous Catalysis
报告人：胡培君 教授
贝尔法斯特女王大学化学化工学院
时间：2022年10月26日 16:00-17:30
地点：腾讯会议 424-187-660
报告摘要：Theoretical catalysis has become more and more important in the last thirty years or so. It is now an irreplaceable tool in heterogeneous catalysis. In this talk, I will briefly review the progresses made recently in the field. I will focus on two areas: one is ab initio kinetic simulations and the other is the photocatalysis. I will show that ab initio kinetic simulations can accurately reproduce experimental results if the following conditions are satisfied; (i) the free energy barriers of adsorption desorption processes are obtained from first principles calculations and (ii) the interactions among the adsorbates are taken into account. Insights into the photocatalysis will provided using two examples, the methanol dissociation and OER. Finally, I will use HER as an example to illustrate how powerful AI can be for simulations in heterogeneous catalysis.
报告人简介：胡培君教授1982年毕业于华东理工大学，获学士学位，1993年毕业于英国剑桥大学，获博士学位。2004任英国女王大学（Queen’s University Belfast）教授，2009当选为爱尔兰皇家学院院士。胡培君教授在国际重要学术刊物上发表研究文章300多篇，其中包括2篇Nature，1篇Nature Chem., 1篇Nature Catal., 1篇Nature Energy, 6篇Nature Commun.，21篇J. Am. Chem. Soc.，11篇Angew. Chem. Int. Ed.，总引用次数超过10000。胡培君教授长期从事催化反应模拟和催化剂理论的研究，为非均相催化反应量子力学计算的实现和发展，特别是非均相催化反应微观基础理论的发展做出了重大贡献，是国际理论催化领域具有重要影响的学术带头人之一。